[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

C29H27BrO12 — CID 99664431

IUPAC[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H27BrO12/c1-14(31)36-13-24-26(38-15(2)32)27(39-16(3)33)28(40-17(4)34)29(42-24)41-20-9-10-21-23(11-20)37-12-22(25(21)35)18-5-7-19(30)8-6-18/h5-12,24,26-29H,13H2,1-4H3/t24-,26+,27-,28-,29+/m0/s1
InChIKeyLLIDXSLTGXJBBQ-YKRPGVLCSA-N
MW647.43 g/mol
LogP3.68
Rot. Bonds8

About [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 99664431) has the molecular formula C29H27BrO12 and a molecular weight of 647.43 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
PubChem CID99664431
Molecular FormulaC29H27BrO12
Molecular Weight647.43 g/mol
Exact Mass646.07
IUPAC Name[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H27BrO12/c1-14(31)36-13-24-26(38-15(2)32)27(39-16(3)33)28(40-17(4)34)29(42-24)41-20-9-10-21-23(11-20)37-12-22(25(21)35)18-5-7-19(30)8-6-18/h5-12,24,26-29H,13H2,1-4H3/t24-,26+,27-,28-,29+/m0/s1
InChIKeyLLIDXSLTGXJBBQ-YKRPGVLCSA-N
XLogP3.68
TPSA153.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 162844015
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 99804328
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-oxo-3-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 98468142
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 98760082
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 124710945
[4-[4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate
CID 25156641
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 124711548
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methyl acetate
CID 2817549
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 162856401
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 98468133
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methyl acetate
CID 162855222
[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 99649210

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 99664431) is [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is LLIDXSLTGXJBBQ-YKRPGVLCSA-N. The full InChI is InChI=1S/C29H27BrO12/c1-14(31)36-13-24-26(38-15(2)32)27(39-16(3)33)28(40-17(4)34)29(42-24)41-20-9-10-21-23(11-20)37-12-22(25(21)35)18-5-7-19(30)8-6-18/h5-12,24,26-29H,13H2,1-4H3/t24-,26+,27-,28-,29+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?
[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 647.43 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 99664431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).